CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.698174
Energy at 298.15K
HF Energy	-235.698174
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3107	29.74
2	A'	3092	3031	18.52
3	A'	3074	3014	36.16
4	A'	3069	3009	26.52
5	A'	3062	3002	95.07
6	A'	2991	2932	37.41
7	A'	2981	2923	6.91
8	A'	2977	2919	30.39
9	A'	1689	1656	12.95
10	A'	1516	1486	6.92
11	A'	1509	1480	4.53
12	A'	1495	1466	8.68
13	A'	1448	1420	0.40
14	A'	1417	1389	1.29
15	A'	1406	1378	5.08
16	A'	1334	1308	5.29
17	A'	1288	1263	0.69
18	A'	1178	1155	2.61
19	A'	1104	1082	11.93
20	A'	1002	982	1.51
21	A'	954	935	0.84
22	A'	890	872	1.46
23	A'	722	708	1.21
24	A'	517	507	1.13
25	A'	437	429	0.88
26	A'	329	322	0.25
27	A'	281	275	0.47
28	A'	262	257	0.10
29	A"	3068	3007	24.99
30	A"	3057	2997	1.39
31	A"	3034	2974	32.81
32	A"	2985	2927	31.68
33	A"	1501	1472	0.08
34	A"	1492	1463	0.68
35	A"	1477	1448	7.18
36	A"	1391	1363	2.16
37	A"	1330	1304	3.50
38	A"	1108	1086	1.81
39	A"	1056	1035	0.97
40	A"	955	936	0.01
41	A"	924	906	1.26
42	A"	879	862	39.06
43	A"	726	711	0.45
44	A"	541	530	6.18
45	A"	261	256	0.01
46	A"	212	208	0.36
47	A"	153	150	0.17
48	A"	14i	13i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35663.8 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34964.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*

A	B	C
0.14638	0.08250	0.08167

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.825	0.000
C2	-0.064	-0.821	0.000
C3	-0.521	0.632	0.000
C4	1.424	-1.096	0.000
C5	-0.064	1.381	1.269
C6	-0.064	1.381	-1.269
H7	-0.645	-2.872	0.000
H8	-2.032	-1.636	0.000
H9	-1.624	0.623	0.000
H10	1.628	-2.175	0.000
H11	1.916	-0.658	-0.883
H12	1.916	-0.658	0.883
H13	-0.492	2.395	1.292
H14	-0.383	0.851	2.177
H15	1.031	1.484	1.301
H16	-0.492	2.395	-1.292
H17	-0.383	0.851	-2.177
H18	1.031	1.484	-1.301

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3436	2.4955	2.4894	3.5621	3.5621	1.0922	1.0921	2.5379	2.6077	3.2238	3.2238	4.4375	3.4971	4.0737	4.4375	3.4971	4.0737
C2	1.3436		1.5236	1.5123	2.5417	2.5417	2.1318	2.1306	2.1263	2.1663	2.1738	2.1738	3.4919	2.7637	2.8644	3.4919	2.7637	2.8644
C3	2.4955	1.5236		2.6015	1.5429	1.5429	3.5063	2.7254	1.1027	3.5350	2.8959	2.8959	2.1854	2.1927	2.1972	2.1854	2.1927	2.1972
C4	2.4894	1.5123	2.6015		3.1555	3.1555	2.7267	3.4977	3.4989	1.0982	1.1016	1.1016	4.1858	3.4342	2.9157	4.1858	3.4342	2.9157
C5	3.5621	2.5417	1.5429	3.1555		2.5377	4.4764	3.8197	2.1491	4.1371	3.5652	2.8685	1.1004	1.0996	1.1002	2.7870	3.5014	2.7948
C6	3.5621	2.5417	1.5429	3.1555	2.5377		4.4764	3.8197	2.1491	4.1371	2.8685	3.5652	2.7870	3.5014	2.7948	1.1004	1.0996	1.1002
H7	1.0922	2.1318	3.5063	2.7267	4.4764	4.4764		1.8578	3.6299	2.3774	3.4985	3.4985	5.4249	4.3207	4.8455	5.4249	4.3207	4.8455
H8	1.0921	2.1306	2.7254	3.4977	3.8197	3.8197	1.8578		2.2962	3.6993	4.1623	4.1623	4.5042	3.6939	4.5622	4.5042	3.6939	4.5622
H9	2.5379	2.1263	1.1027	3.4989	2.1491	2.1491	3.6299	2.2962		4.2898	3.8671	3.8671	2.4672	2.5164	3.0794	2.4672	2.5164	3.0794
H10	2.6077	2.1663	3.5350	1.0982	4.1371	4.1371	2.3774	3.6993	4.2898		1.7782	1.7782	5.2001	4.2353	3.9288	5.2001	4.2353	3.9288
H11	3.2238	2.1738	2.8959	1.1016	3.5652	2.8685	3.4985	4.1623	3.8671	1.7782		1.7662	4.4554	4.1147	3.1847	3.9099	3.0396	2.3555
H12	3.2238	2.1738	2.8959	1.1016	2.8685	3.5652	3.4985	4.1623	3.8671	1.7782	1.7662		3.9099	3.0396	2.3555	4.4554	4.1147	3.1847
H13	4.4375	3.4919	2.1854	4.1858	1.1004	2.7870	5.4249	4.5042	2.4672	5.2001	4.4554	3.9099		1.7832	1.7746	2.5837	3.7988	3.1416
H14	3.4971	2.7637	2.1927	3.4342	1.0996	3.5014	4.3207	3.6939	2.5164	4.2353	4.1147	3.0396	1.7832		1.7808	3.7988	4.3548	3.8076
H15	4.0737	2.8644	2.1972	2.9157	1.1002	2.7948	4.8455	4.5622	3.0794	3.9288	3.1847	2.3555	1.7746	1.7808		3.1416	3.8076	2.6010
H16	4.4375	3.4919	2.1854	4.1858	2.7870	1.1004	5.4249	4.5042	2.4672	5.2001	3.9099	4.4554	2.5837	3.7988	3.1416		1.7832	1.7746
H17	3.4971	2.7637	2.1927	3.4342	3.5014	1.0996	4.3207	3.6939	2.5164	4.2353	3.0396	4.1147	3.7988	4.3548	3.8076	1.7832		1.7808
H18	4.0737	2.8644	2.1972	2.9157	2.7948	1.1002	4.8455	4.5622	3.0794	3.9288	2.3555	3.1847	3.1416	3.8076	2.6010	1.7746	1.7808

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.048	C1	C2	C4	121.386
C2	C1	H7	121.919	C2	C1	H8	121.847
C2	C3	C5	111.864	C2	C3	C6	111.864
C2	C3	H9	107.028	C2	C4	H10	111.035
C2	C4	H11	111.468	C2	C4	H12	111.468
C3	C2	C4	117.567	C3	C5	H13	110.384
C3	C5	H14	111.057	C3	C5	H15	111.409
C3	C6	H16	110.384	C3	C6	H17	111.057
C3	C6	H18	111.409	C5	C3	C6	110.664
C5	C3	H9	107.582	C6	C3	H9	107.582
H7	C1	H8	116.235	H10	C4	H11	107.962
H10	C4	H12	107.962	H11	C4	H12	106.748
H13	C5	H14	108.233	H13	C5	H15	107.526
H14	C5	H15	108.096	H16	C6	H17	108.233
H16	C6	H18	107.526	H17	C6	H18	108.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	C	0.244
3	C	-0.148
4	C	-0.534
5	C	-0.458
6	C	-0.458
7	H	0.132
8	H	0.134
9	H	0.133
10	H	0.157
11	H	0.160
12	H	0.160
13	H	0.146
14	H	0.154
15	H	0.146
16	H	0.146
17	H	0.154
18	H	0.146

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.292	0.393	0.000	0.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.568	-0.685	0.000
y	-0.685	-39.286	0.000
z	0.000	0.000	-40.930

Traceless
	x	y	z
x	1.540	-0.685	0.000
y	-0.685	0.463	0.000
z	0.000	0.000	-2.003

Polar
3z²-r²	-4.006
x²-y²	0.718
xy	-0.685
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.843	0.769	0.000
y	0.769	11.241	0.000
z	0.000	0.000	7.759

<r²> (average value of r²) Å²

<r²>	192.004
(<r²>)^1/2	13.857

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)